4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide

C12H16BrN3O2 — CID 52991274

IUPAC4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide
SMILESCCONC(=O)C1NNC(c2ccccc2)C1Br
InChIInChI=1S/C12H16BrN3O2/c1-2-18-16-12(17)11-9(13)10(14-15-11)8-6-4-3-5-7-8/h3-7,9-11,14-15H,2H2,1H3,(H,16,17)
InChIKeyUIDRCXWBHCECDL-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.04
Rot. Bonds4

About 4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide

4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide (PubChem CID 52991274) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide
PubChem CID52991274
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide
SMILESCCONC(=O)C1NNC(c2ccccc2)C1Br
InChIInChI=1S/C12H16BrN3O2/c1-2-18-16-12(17)11-9(13)10(14-15-11)8-6-4-3-5-7-8/h3-7,9-11,14-15H,2H2,1H3,(H,16,17)
InChIKeyUIDRCXWBHCECDL-UHFFFAOYSA-N
XLogP1.04
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate
CID 75117972
4-bromo-5-phenylpyrazolidine-3-carboxylic acid
CID 75117975
methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate
CID 75117974
4-methyl-5-phenyl-N-(tetrazolidin-5-ylmethyl)pyrazolidine-3-carboxamide
CID 134127943
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
ethyl (2R)-2-triphenylstannylpropanoate
CID 99771305
4-bromo-3-phenyl-5-(trifluoromethyl)pyrazolidine
CID 71651308
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
3-ethoxy-1,1-diphenylurea
CID 162373128
N-[3-(1,3-dihydroisoindol-2-yl)propyl]-4-methyl-5-phenylpyrazolidine-3-carboxamide
CID 75261446
ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate
CID 102171774
cis-(1S,2R)-2-(4-bromophenyl)-N-ethoxycyclopropane-1-carboxamide
CID 94811517

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide?
The IUPAC name of 4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide (CID 52991274) is 4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide.
What is the SMILES notation for 4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide?
The canonical SMILES for 4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide is CCONC(=O)C1NNC(c2ccccc2)C1Br.
What is the InChIKey of 4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide?
The InChIKey is UIDRCXWBHCECDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-2-18-16-12(17)11-9(13)10(14-15-11)8-6-4-3-5-7-8/h3-7,9-11,14-15H,2H2,1H3,(H,16,17).
What are the key properties of 4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide?
4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide has a molecular weight of 314.18 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide is sourced from PubChem (CID 52991274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).